DIMER

Specifies parameters for Dimer Method [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

ANGLE_TOLERANCE

Type: real
Default: 8.72664626E-002 [rad]
Usage: ANGLE_TOLERANCE {real}

Description: This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer.

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BETA

Type: real
Default: 5.00000000E+000
Lone keyword: 5.00000000E+000
Usage: BETA {real}

Description: Exponential factor for the switching function used in K-DIMER

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DR

Type: real
Default: 1.00000000E-002 [angstrom]
Usage: DR {real}

Description: This keyword sets the value for the DR parameter.

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INITIALIZATION_METHOD

Type: enum
Default: RANDOM
Usage: INITIALIZATION_METHOD (RANDOM|MOLDEN)

Description: Specify the initialization method of the dimer vector, which is crucial for converging to the desired transition state. If the DIMER_VECTOR section is defined explicitly, it will always be parsed directly (e.g. in restart files); INITIALIZATION_METHOD is only effective if the DIMER_VECTOR section is not explicit.

Valid values:

  • RANDOM Generate the initial dimer vector randomly. This is the default for backwards compatibility; in practice it may distort the structure and slow down convergence.

  • MOLDEN Generate the initial dimer vector from one or more vibrational normal modes as read from a MOLDEN file produced by VIBRATIONAL_ANALYSIS%PRINT%MOLDEN_VIB in a vibrational analysis task. Requires setting up keywords VIB_MOLDEN_NAME, VIB_INDEX and VIB_WEIGHT.

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INTERPOLATE_GRADIENT

Type: logical
Default: T
Lone keyword: T
Usage: INTERPOLATE_GRADIENT {logical}

Description: This keyword controls the interpolation of the gradient whenever possible during the optimization of the Dimer. The use of this keywords saves 1 evaluation of energy/forces.

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K_DIMER

Type: logical
Default: F
Lone keyword: F
Usage: K-DIMER {logica}

Description: This keyword activates the constrained k-dimer translation J. Chem. Phys. 141, 164111 (2014).

References: Xiao2014

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VIB_INDEX

Type: integer[ ]
Default: 1
Repeatable: yes
Usage: VIB_INDEX {integer} {integer} .. {integer}

Description: The index of one or more vibrational normal modes from the file whose linear combination will form the initial dimer vector.

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VIB_MOLDEN_NAME

Type: string
Usage: VIB_MOLDEN_NAME

Description: The external molden file containing vibrational normal modes for INITIALIZATION_METHOD MOLDEN.

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VIB_WEIGHT

Type: real[ ]
Default: 1.00000000E+000
Repeatable: yes
Usage: VIB_WEIGHT {real} {real} .. {real}

Description: The weight of one or more vibrational normal modes from the file whose linear combination will form the initial dimer vector.

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